Kinoprene_CONF293_water

Title:	Kinoprene_CONF293_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349985
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF293_water
O	5.078677	-1.793834	1.389115
O	4.060315	-3.476159	0.328686
C	-2.262859	1.099391	-0.461473
C	-3.055264	2.318784	-0.934387
C	-4.467894	2.424344	-0.370429
C	-5.242000	3.582366	-0.991822
C	-6.687416	3.752567	-0.512686
C	-0.920012	1.040853	-1.206837
C	-2.047788	1.101470	1.046706
C	-7.561845	2.557358	-0.877931
C	-6.771877	4.050929	0.980429
C	-0.153390	-0.207526	-0.941683
C	1.067788	-0.242719	-0.396568
C	1.850210	-1.451561	-0.157004
C	1.223048	-2.763528	-0.504508
C	3.081627	-1.279235	0.374305
C	4.068057	-2.313760	0.668894
C	6.139822	-2.671991	1.752335
C	6.992247	-2.995525	0.615781
C	7.719567	-3.250789	-0.304906
H	-2.834068	0.201327	-0.727625
H	-2.494269	3.227915	-0.687088
H	-3.116318	2.290104	-2.027843
H	-4.993319	1.480757	-0.549717
H	-4.427266	2.549959	0.714581
H	-5.248251	3.459597	-2.080406
H	-4.697237	4.513136	-0.798609
H	-7.087521	4.623792	-1.043216
H	-0.318251	1.917549	-0.948969
H	-1.121661	1.098711	-2.282253
H	-1.496158	1.991791	1.360093
H	-2.992079	1.089617	1.591423
H	-1.478937	0.230172	1.374824
H	-7.263122	1.655721	-0.339493
H	-7.511368	2.335641	-1.945980
H	-8.608270	2.747186	-0.631772
H	-6.138897	4.896807	1.256848
H	-7.794206	4.296866	1.273674
H	-6.461166	3.195115	1.583124
H	-0.650369	-1.132304	-1.221572
H	1.541532	0.695598	-0.121618
H	1.809276	-3.618577	-0.191739
H	1.068543	-2.834438	-1.583018
H	0.238195	-2.840760	-0.041906
H	3.390844	-0.269094	0.616444
H	5.759722	-3.583057	2.219139
H	6.716042	-2.134239	2.504569
H	8.366879	-3.471852	-1.123876

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.345509
O1	C18	1.424471
O2	C17	1.211187
C3	C4	1.529207
C3	H21	1.097103
C3	C9	1.523438
C3	C8	1.536956
C4	C5	1.524702
C4	H23	1.095535
C4	H22	1.096536
C5	H25	1.093013
C5	H24	1.094793
C5	C6	1.525249
C6	H27	1.095642
C6	H26	1.095503
C6	C7	1.532243
C7	C10	1.525305
C7	C11	1.524974
C7	H28	1.095709
C8	H30	1.095687
C8	H29	1.094170
C8	C12	1.488780
C9	H33	1.091061
C9	H32	1.090203
C9	H31	1.093242
C10	H36	1.091620
C10	H35	1.091987
C10	H34	1.091833
C11	H38	1.091620
C11	H37	1.092053
C11	H39	1.091879
C12	C13	1.337783
C12	H40	1.086527
C13	H41	1.086494
C13	C14	1.459751
C14	C16	1.352174
C14	C15	1.495108
C15	H44	1.090826
C15	H42	1.082865
C15	H43	1.091826
C16	H45	1.083804
C16	C17	1.459476
C18	H47	1.089524
C18	H46	1.091981
C18	C19	1.457072
C19	C20	1.200758
C20	H48	1.067049

Solvation input


CPCM Dielectric	-0.02679539Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23368332	Eh
Nuclear Repulsion	1398.06241499	Eh
Electronic Energy	-2251.29609831	Eh
One Electron Energy	-3930.60465146	Eh
Two Electron Energy	1679.30855315	Eh
Potential Energy	-1702.39033332	Eh
Kinetic Energy	849.15665000	Eh
Virial Ratio	2.00480127
Dispersion correction	-0.018482209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.46329	53.38153	-1.08176
y	26.61423	-25.48255	1.13168
z	-3.29487	3.34752	0.05264
μ [Debye]			3.98152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23368332	Eh
Final Single Point Energy	-853.25216553
CPCM Dielectric	-0.02679539	Eh
Nuclear Repulsion	1398.06241499	Eh
Dispersion correction	-0.018482209	Eh

Report data

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